dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C19H23N3O6 — CID 168633701

IUPACdimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCn1c(=O)n(CC)c2cc(N3COCC(C(=O)OC)=C3C(=O)OC)ccc21
InChIInChI=1S/C19H23N3O6/c1-5-20-14-8-7-12(9-15(14)21(6-2)19(20)25)22-11-28-10-13(17(23)26-3)16(22)18(24)27-4/h7-9H,5-6,10-11H2,1-4H3
InChIKeyIVWJIHPOBCORMB-UHFFFAOYSA-N
MW389.41 g/mol
LogP1.24
Rot. Bonds5

About dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633701) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633701
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Namedimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCn1c(=O)n(CC)c2cc(N3COCC(C(=O)OC)=C3C(=O)OC)ccc21
InChIInChI=1S/C19H23N3O6/c1-5-20-14-8-7-12(9-15(14)21(6-2)19(20)25)22-11-28-10-13(17(23)26-3)16(22)18(24)27-4/h7-9H,5-6,10-11H2,1-4H3
InChIKeyIVWJIHPOBCORMB-UHFFFAOYSA-N
XLogP1.24
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631851
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198
dimethyl 3-(4-hydroxy-3-propan-2-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635545
dimethyl 3-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632527
dimethyl 3-(3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636026
dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632059

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633701) is dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is CCn1c(=O)n(CC)c2cc(N3COCC(C(=O)OC)=C3C(=O)OC)ccc21.
What is the InChIKey of dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is IVWJIHPOBCORMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-5-20-14-8-7-12(9-15(14)21(6-2)19(20)25)22-11-28-10-13(17(23)26-3)16(22)18(24)27-4/h7-9H,5-6,10-11H2,1-4H3.
What are the key properties of dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 389.41 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).